The reactant and product force fields are connected by using
GAPO-functions to yield a continuous connection along the reaction
path. For this, the intrinsic reaction coordinate (IRC) between
reactant and product was also determined and included in the
fitting. To parametrize the adiabatic barrier, genetic algorithm was
used to parametrize the GAussian×POlynomial (GAPO)
[1]} functions and to reproduce the energies
along the reaction path. The TS barrier for syn-CH\(_3\) CHOO is
16.02 kcal/mol.
